<div><br>Dear Axel:</div>
<div> Thanks for your reply. I always benefit form your commnets, from CPMD to QE. It's the time that I try to degist your reply.</div>
<div> Best regards.</div>
<div> </div>
<div> shangy<br> Graduate unversity of Chinese academy of sciences<br> <br></div>
<div class="gmail_quote">2009/3/15 Axel Kohlmeyer <span dir="ltr"><<a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">On Sun, 2009-03-15 at 17:53 +0800, shangy wrote:<br>> Deal Axel:<br><br>dear shangy,<br>
<div class="im"><br>> Thanks for your kindly reply. I'm not clear about how to generate<br>> HSE pseudopotentials directly or indirectly. The paper [PRB 74<br><br></div>please tell what i have to do, so that you actually _do read_ what<br>
i wrote. i told you that people use regular (i.e. non-hybrid DFT)<br>pseudopotentials, i.e. in your case a PBE pseudopotential.<br>
<div class="im"><br>> 121102(R)] demonstrated that the HSE functonal can enable accurate<br>> computations on defects in Si in compariation with tradtiona DFT (i.e.<br>> LDA, PW91, PBE). Therefore, I want to reproduce their results within<br>
> Q-E and hope it could solve my calculation problems.<br><br></div>as i wrote, the problem is _not_ the pseudopotential, but rather<br>the fact that HSE as such does not (yet) seem to be implemented in Q-E.<br>
<div class="im"><br>> As your comment, the paper said "The HSE functional mixes in a<br>> fraction (25%) of exact screened Hartree-Fock exchange as done in the<br>> PBE hybird (PBEh) funcitonal. The key difference in the HSE, relative<br>
> to the PBEh functional, is that the exact exchange term is screened at<br>> large distances, effectively giving a hybird functional only at short<br>> range and GGA behaivor at long range." Their HSE calculations are<br>
> carried out using GAUSSIAN. But I have no idea to reproduce their<br>> results within Q-E. Would you like to give me some indications on the<br><br></div>i already did. you have to implement it into Q-E. the code does<br>
have an (experimental) option to compile in exact exchange and<br>within that framework, PBE0 and B3LYP seem to be available. thus<br>also support for HSE would in principle be possible, but _not_<br>without programming.<br>
<div class="im"><br>> problem? And would you so kindly to share your Si PBE0<br>> pseudopotential with me if you have one?<br><br></div>please try to make sense in what you write.<br>how should i have a PBE0 potential, if i don't know of any<br>
code that can generate one??<br><br>cheers,<br><font color="#888888"> axel.<br></font>
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<div class="h5"><br><br>> Thanks for your reply again.<br>> Best regards!<br>><br>><br>> 2009/3/14 Axel Kohlmeyer <<a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a>><br>
> On Sat, 2009-03-14 at 13:49 +0800, shangy wrote:<br>> > Dear all:<br>> > Does anyone has the Si pseudopotentials generated by<br>> the<br>> > screened-exchange hybrid functional of Heyd, Scuseria, and<br>
> Ernerhof<br>> > [HSE, J. Chem. Phys. 118, 8207 (2003)]? Can it work well<br>> within QE? If<br>><br>><br>> i don't know of any atomic code yet, that does produce hybrid<br>
> dft pseudopotentials. people usually use the ones from the<br>> underlying<br>> regular GGA functional (i.e. PBE) in your case.<br>><br>> that being said, i don't see any indication that HSE has yet<br>
> been implemented directly into Q-E. i understand it is just<br>> strongly screened variation of PBE0, so you may be able to<br>> implement it yourself.<br>><br>> > anyone has one, would you share it with me? I'm very very<br>
> thirsty for<br>> > it. Thanks in advance.<br>><br>><br>> the potential wouldn't help you much... see above. you'll have<br>> to<br>> try something else to quench your thirst.<br>
><br>> cheers,<br>> axel.<br>><br>> > Best regards.<br>> ><br>> > shangy<br>> > Graduate unversity of Chinese academy of sciences<br>
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><br>> --<br>> =======================================================================<br>> Axel Kohlmeyer <a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a><br>
> <a href="http://www.cmm.upenn.edu/" target="_blank">http://www.cmm.upenn.edu</a><br>> Center for Molecular Modeling -- University of<br>> Pennsylvania<br>> Department of Chemistry, 231 S.34th Street, Philadelphia, PA<br>
> 19104-6323<br>> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel:<br>> 1-215-898-5425<br>> =======================================================================<br>> If you make something idiot-proof, the universe creates a<br>
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--<br>Axel Kohlmeyer <<a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a>><br></div></div>
<div class="im">Center for Molecular Modeling - University of Pennsylvania<br><br></div>
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